09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d8291eea7b
Merge branch 'master' into prepare-clang-format
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# Conflicts:
# src/MOLECULE/bond_fene.h
# src/MOLECULE/bond_fene_expand.h
2021-05-11 21:49:48 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
8874f8a63b
simplify with new error functions. replace static string buffers.
2021-05-05 21:12:06 -04:00
22e93468d6
simplify code by appling varargs messages and warnings
2021-05-05 18:19:12 -04:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
29a7d598ac
update formatting style to be more consistent
2020-09-21 02:04:58 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
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this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
fcd0b9f78f
move Force::bounds() and Force::boundsbig() to utils.
2020-08-29 18:23:03 -04:00
4d99092e37
Fix error message in bond_table.cpp
2020-06-05 12:23:20 -04:00
a42a86c0d2
Remove more c_str()
2020-06-05 12:13:41 -04:00
185eeaea8b
Add missing try-catch
2020-06-02 18:37:04 -04:00
a80c80c77e
Add type information for table potentials
2020-06-02 16:08:49 -04:00
d6e062d0b9
Update BondTable
2020-06-02 15:42:23 -04:00
f4431d0525
remove dead code
2020-05-30 18:00:23 -04:00
73892711a5
mass replace calls to fread() with utils::sfread()
2019-10-19 09:25:49 -04:00
9477df4244
Merge branch 'master' into improve-include-consistency
2019-07-26 17:24:32 -04:00
5ca93e3651
move global settings in restart files for table styles to restart settings functions
2019-07-25 07:54:21 -04:00
57a5588549
cleaning up include file handling in packages MOLECULE and PERI
2019-07-07 15:46:34 -04:00
416911aa7e
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
400751f30f
remove redundant call to broadcast r0
2019-06-11 19:09:23 -04:00
4fbf96a353
Bugfix for bond_style table with MPI
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Summary
Very small bug fix - an incorrect MPI datatype was causing undefined behaviour for tabulated bond potentials (bond_style table).
Author(s)
Sam Niblett, LBNL
Licensing
By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).
Backward Compatibility
No impact
Implementation Notes
The equilibrium bond length of the tabulated potential (tb->r0) was incorrectly specified as an MPI_INT during a broadcast. Therefore, all non-root processes received a truncated value of this parameter. This simple fix produced the expected behaviour for me.
2019-06-11 13:48:01 -07:00
ff2d8e55c9
use ev_init for bonds
2019-03-13 17:54:10 +01:00
c42b269803
convert several more table styles to use utils::sfgets()
2019-02-05 16:18:55 +01:00
9c27548a5c
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
fa2e5ac2d9
handle lookup exceptions consistently across energy and energy+force lookup in bond/angle style table
2017-10-13 10:13:34 -04:00
b7c7492608
handle invalid lookup for bond/angle tabulation
2017-10-13 09:50:56 -04:00
35753b8f08
add error location propagation to force->bounds() and force->boundsbig()
2016-10-26 15:53:02 -04:00
991034b632
have bond style table exit when bond length is outside table range
2016-10-21 14:01:06 -04:00
f70a764d5c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14860 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-22 15:55:54 +00:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
f7bc08d83d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13601 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-07-15 21:29:44 +00:00
0de9e4252b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11701 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-04 16:40:17 +00:00
2dbe3f80a2
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10103 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-27 20:02:55 +00:00
0be82bdfa0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9752 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-04-04 14:47:33 +00:00
3adb315c9e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9410 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-02-08 17:37:46 +00:00
6367c8b601
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8794 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-09-18 22:29:33 +00:00
e8ff810ee7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8391 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-25 16:42:20 +00:00
ef9e700545
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-06 22:47:51 +00:00
59fa5d6cd1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8194 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-05-30 13:59:28 +00:00
19e8c92a90
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-09-23 18:06:55 +00:00
1f2a7add78
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5836 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-03-26 00:50:29 +00:00
b3de0db9db
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4326 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-06-18 21:54:42 +00:00
6d6a62213e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4321 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-06-18 19:49:25 +00:00
82f5b421dc
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4270 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-06-16 15:33:32 +00:00
427b65ae40
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3038 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2009-08-10 20:16:34 +00:00
